Structure database (LMSD)

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LM IDLMFA07090034
Common NameFAHFA(16:0/7-O-16:0)
Systematic Name7-hexadecanoyloxy-hexadecanoic acid
Synonyms7-PAHPA
Exact Mass
510.4648 (neutral)    Calculate m/z:
FormulaC32H62O4
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acid estolides [FA0709]
AbbrevFAHFA 32:1;O
Abbrev ChainsFAHFA 16:0/7-O-16:0
PubChem CID126457338
HMDB IDHMDB0112115
InChIKeyHKXPTEIGDMWSCZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H62O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-25-29-32(35)36-30(27-23-21-24-28-31(33)34)26-22-19-17-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,33,34)
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SMILES
C(CCCCC(=O)O)C(OC(CCCCCCCCCCCCCCC)=O)CCCCCCCCC
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StatusActive
ReferencesDiscovery of a class of endogenous mammalian lipids with anti-diabetic and anti-inflammatory effects. Yore MM, Syed I, Moraes-Vieira PM, Zhang T, Herman MA, Homan EA, Patel RT, Lee J, Chen S, Peroni OD, Dhaneshwar AS, Hammarstedt A, Smith U, McGraw TE, Saghatelian A, Kahn BB. Cell. 2014 Oct 9;159(2):318-32. doi: 10.1016/j.cell.2014.09.035.
Calculated physicochemical properties (?):
 Heavy Atoms36Rings0Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
592.04Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP10.84Molar
Refractivity
154.03